Orca 5.0.3 RELEASE 1 2 3 4 5 7s7p5d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s1p 6s4p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s1p 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 Y N C C C C C C O O C N C N N H C N C C C C C O O H H H H H H H C C C H H H N C C C N N C C O N C C H O N C C H C C O H O 1 2 3 3 3 3 3 3 4 4 3 2 3 2 2 5 3 2 3 3 3 3 3 4 4 5 5 5 5 5 5 5 3 3 3 5 5 5 2 3 3 3 2 2 3 3 4 2 3 3 5 4 2 3 3 5 3 3 4 5 4 1 Y ECP Def2-ECP 0 Y 1 1 Y ECP Def2-ECP 0 Y 1 693.2676500000005 AuxInfo=1/0/N:7,22,6,20,4,21,5,17,3,19,11,13,8,23,2,18,12,15,14,9,10,24,25;33,54,34,50,35,57,40,49,41,55,42,45,46,58,44,53,48,39,43,47,52,59,61;1/E:2*(20,21)(22,23);/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,19.2,20.1,21-1,22-1,23.1;/rA:61nYN2C3C3C3C3C3C3O1OC3N2C3N2NHC3N2C3C3C3C3C3OO1HHHHHHHC3C3C3HHHNC3C3C3N2N2C3C3O1N2C3C3HON2C3C3HC3C3OHO1/rB:;s2;s3;s2;s5;s4s6;s3;s8;s1s8;s5;s11;s12;s13;s11s14;s15;s13;s17;s18;s17;s19;s20s21;s19;s1s23;s23;s22;s20;s21;s4;s7;s6;;s32;s33;s33;s34;s35;;s38;s34;s35;s39s40;s39;s40s41;s43;s41;s46;s42s45;s45;s49;s50;s1s46;s49;s50;s53;s54;s54s55;s55;s1s58;s57;s58;/rC:1.4894,5.5821,.1155;3.3318,5.0604,2.1762;3.0691,5.4993,3.4198;3.9931,5.3759,4.5158;4.581,4.5073,2.0418;5.5554,4.3754,3.0517;5.2531,4.8087,4.312;1.81,6.1311,3.505;1.4226,6.5561,4.579;1.0843,6.2996,2.3537;4.9649,4.3407,.755;3.8158,4.2192,-.063;4.3425,3.57,-1.0367;5.6711,3.1164,-.8878;5.9873,3.3525,.4158;7.0014,3.3234,.7051;3.7155,3.5846,-2.2064;2.5373,4.2587,-2.1336;1.8728,4.2608,-3.2988;4.3045,3.0126,-3.3787;2.345,3.6554,-4.5176;3.5963,3.0444,-4.5555;.7058,5.002,-3.2096;.4406,5.6503,-2.0335;.0116,5.1322,-4.1988;4.0227,2.6176,-5.4706;5.3033,2.5608,-3.394;1.7888,3.694,-5.4443;3.7807,5.7369,5.5103;6.0111,4.7329,5.0926;6.559,3.988,2.8531;.7397,12.0782,2.0235;.858,11.0321,1.7238;-.2338,10.3034,1.3347;2.0776,10.3652,1.7631;-1.2142,10.7904,1.3554;2.9275,10.9424,2.1064;-2.9593,9.552,.6908;-2.3889,8.7479,.3081;-.0625,8.9422,.9611;2.1679,8.9823,1.3473;-1.1753,8.155,.8694;-3.0287,7.6209,-.118;1.1175,8.2514,.8963;-2.0144,6.6426,-.2404;3.358,8.2329,1.365;4.387,8.7108,1.8174;-.8654,6.9082,.2445;-2.2088,5.401,-.6687;-3.4832,4.969,-1.0581;-4.3591,5.628,-1.0588;3.312,6.9682,.8473;-1.0792,4.6682,-.594;-3.6443,3.6809,-1.4298;-1.2742,3.4145,-.939;-4.6236,3.3112,-1.7382;-2.519,2.8919,-1.358;-.1134,2.659,-.773;1.0488,3.3037,-.4259;-2.6277,1.853,-1.6233;-.1753,1.4519,-.9111;/R:/0/N:7,22,33,54,6,20,34,50,4,21,35,57,5,17,40,49,3,19,41,55,11,13,42,45,8,23,46,58,2,18,44,53,12,48,15,14,39,43,9,25,47,61,10,24,52,59,1/E:(1,3)(2,4)(5,7)(6,8)(9,11)(10,12)(13,15)(14,16)(17,19)(18,20)(21,23)(22,24)(25,27)(26,28)(29,31)(30,32)(33,34)(35,37)(36,38)(39,41)(40,42)(43,45)(44,46)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.2,30.2,31.2,32.2,33.2,34.2,36.2,38.2,39.1,40.1,41.1,42.1,47.4 Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 2497 RIJ-COSX (HFX calculated with COS-X)) on IntName ligando29_opt_S_wb97xd HFTyp RHF Charge -1 Mult 1 NEL 328 Dim 1550 ENuc 6266.1545956312 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 9.711e-06 Time for diagonalization 0.658 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.375 sec Total time needed 1.035 sec Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 2497 RIJ-COSX (HFX calculated with COS-X)) on IntName ligando29_opt_S_wb97xd HFTyp RHF Charge -1 Mult 1 NEL 328 Dim 1550 ENuc 6260.3085086492 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 8.405e-06 Time for diagonalization 0.910 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.422 sec Total time needed 1.335 sec 39 7 6 6 6 6 6 6 8 8 6 7 6 7 7 1 6 7 6 6 6 6 6 8 8 1 1 1 1 1 1 1 6 6 6 1 1 1 7 6 6 6 7 7 6 6 8 7 6 6 1 8 7 6 6 1 6 6 8 1 8 693.2676500000005 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-1 1 RKS WB97X-D3BJ DEF2-TZVP OPT 693.2676500000005 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